(R)-tert-Butyl azepan-3-ylcarbamate - ≥98% , CAS No.1354351-56-6

CAS: 1354351-56-6 Cat. No.: R587059 Molecular Weight: 214.3 PubChem CID: 54775497

GRADE & PURITY ≥98%

Synonyms

CarbaMic acid, N-[(3R)-hexahydro-1H-azepin-3-yl]-, 1,1-diMethylethyl ester | MFCD19686115 | DTXSID30716763 | (R)-tert-Butyl-azepan-3-ylcarbamate | 1354351-56-6 | TERT-BUTYL N-[(3R)-AZEPAN-3-YL]CARBAMATE | (R)-tert-Butyl azepan-3-ylcarbamate | NZEPWAXJSWYE

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

CarbaMic acid, N-[(3R)-hexahydro-1H-azepin-3-yl]-, 1, 1-diMethylethyl ester | MFCD19686115 | DTXSID30716763 | (R)-tert-Butyl-azepan-3-ylcarbamate | 1354351-56-6 | TERT-BUTYL N-[(3R)-AZEPAN-3-YL]CARBAMATE | (R)-tert-Butyl azepan-3-ylcarbamate | NZEPWAXJSWYE

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CCCCNC1
• IUPAC Name: tert-butyl N-[(3R)-azepan-3-yl]carbamate
• InChIKey: NZEPWAXJSWYEDV-SECBINFHSA-N
• INCHI: 1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCNC1
• PubChem CID: 54775497
• Molecular Weight: 214.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 214.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.168 Da
• Monoisotopic Mass: 214.168 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1